2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C125H86BBr2N15O4 — CID 159574964

About 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159574964) has the molecular formula C125H86BBr2N15O4 and a molecular weight of 2032.78 g/mol. Its IUPAC name is 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 159574964
• Molecular Formula: C125H86BBr2N15O4
• Molecular Weight: 2032.78 g/mol
• Exact Mass: 2029.54
• IUPAC Name: 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Brc1ccc2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc2c1.CC(=O)c1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC1(C)OB(c2ccc3nc(-c4cnccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5cc(-c6ccc7nc(-c8cnccn8)ccc7c6)ccc5n4)c4ccccc34)nc12
• InChI: InChI=1S/C44H26N6.C31H18BrN3.C24H16N2O.C19H20BN3O2.C7H6BrNO/c1-2-6-34-33(5-1)35(14-15-36(34)40-18-9-28-8-7-27-4-3-21-47-43(27)44(28)50-40)39-19-12-31-24-29(10-16-37(31)48-39)30-11-17-38-32(25-30)13-20-41(49-38)42-26-45-22-23-46-42;32-22-11-16-27-21(18-22)10-15-28(34-27)25-12-13-26(24-6-2-1-5-23(24)25)29-14-9-20-8-7-19-4-3-17-33-30(19)31(20)35-29;1-15(27)18-11-12-21(20-7-3-2-6-19(18)20)22-13-10-17-9-8-16-5-4-14-25-23(16)24(17)26-22;1-18(2)19(3,4)25-20(24-18)14-6-8-15-13(11-14)5-7-16(23-15)17-12-21-9-10-22-17;8-6-1-2-7(9)5(3-6)4-10/h1-26H;1-18H;2-14H,1H3;5-12H,1-4H3;1-4H,9H2
• InChIKey: MIHBEWRDGLRETQ-UHFFFAOYSA-N
• XLogP: 29.71
• TPSA: 259.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.78
LogP ≤ 5	29.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159574964) is 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc2c1.CC(=O)c1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC1(C)OB(c2ccc3nc(-c4cnccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5cc(-c6ccc7nc(-c8cnccn8)ccc7c6)ccc5n4)c4ccccc34)nc12.

What is the InChIKey of 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is MIHBEWRDGLRETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6.C31H18BrN3.C24H16N2O.C19H20BN3O2.C7H6BrNO/c1-2-6-34-33(5-1)35(14-15-36(34)40-18-9-28-8-7-27-4-3-21-47-43(27)44(28)50-40)39-19-12-31-24-29(10-16-37(31)48-39)30-11-17-38-32(25-30)13-20-41(49-38)42-26-45-22-23-46-42;32-22-11-16-27-21(18-22)10-15-28(34-27)25-12-13-26(24-6-2-1-5-23(24)25)29-14-9-20-8-7-19-4-3-17-33-30(19)31(20)35-29;1-15(27)18-11-12-21(20-7-3-2-6-19(18)20)22-13-10-17-9-8-16-5-4-14-25-23(16)24(17)26-22;1-18(2)19(3,4)25-20(24-18)14-6-8-15-13(11-14)5-7-16(23-15)17-12-21-9-10-22-17;8-6-1-2-7(9)5(3-6)4-10/h1-26H;1-18H;2-14H,1H3;5-12H,1-4H3;1-4H,9H2.

What are the key properties of 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 2032.78 g/mol, XLogP of 29.71, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]ethanone;2-[4-[6-(2-pyrazin-2-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;2-pyrazin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159574964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).